N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide

C16H13F2N5O3 — CID 139412986

IUPACN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)cn1
InChIInChI=1S/C16H13F2N5O3/c1-23-6-9(5-19-23)15(24)20-11-7-25-12-4-8(2-3-10(11)12)14-21-16(13(17)18)26-22-14/h2-6,11,13H,7H2,1H3,(H,20,24)/t11-/m1/s1
InChIKeyWVTASVOYKGQKDL-LLVKDONJSA-N
MW361.31 g/mol
LogP2.27
Rot. Bonds4

About N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 139412986) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID139412986
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC NameN-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)cn1
InChIInChI=1S/C16H13F2N5O3/c1-23-6-9(5-19-23)15(24)20-11-7-25-12-4-8(2-3-10(11)12)14-21-16(13(17)18)26-22-14/h2-6,11,13H,7H2,1H3,(H,20,24)/t11-/m1/s1
InChIKeyWVTASVOYKGQKDL-LLVKDONJSA-N
XLogP2.27
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

{3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-1-azetanyl}(1-methyl-1H-pyrazol-4-yl)methanone
CID 91908827
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 139330775
N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-methylpyrazole-3-carboxamide
CID 139330777
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 139412207
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 139412209
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2-methyloxazole-5-carboxamide
CID 139412446
N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide
CID 139412475
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-4-methyloxazole-5-carboxamide
CID 139412563
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-2-methyloxazole-5-carboxamide
CID 139412811
N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 139412834
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 139413023
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 139413131

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide (CID 139412986) is N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H]2COc3cc(-c4noc(C(F)F)n4)ccc32)cn1.
What is the InChIKey of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is WVTASVOYKGQKDL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-23-6-9(5-19-23)15(24)20-11-7-25-12-4-8(2-3-10(11)12)14-21-16(13(17)18)26-22-14/h2-6,11,13H,7H2,1H3,(H,20,24)/t11-/m1/s1.
What are the key properties of N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 361.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139412986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).